Information card for entry 4105271

Structure parameters

• Formula: C31.71 H48.42 F4 Ir O P2
• Calculated formula: C31.71 H48.42 F4 Ir O P2
• SMILES: [Ir]12(C)([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Oc1c(F)c(F)c(c(F)c1F)C.[Ir]12(C)([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Oc1c(F)c(F)c(c(F)c1F)C.[Ir]12(C)([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Oc1c(F)c(F)c(c(F)c1F)C.[IrH]12([P](Cc3c2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)Oc1c(F)c(F)c(c(F)c1F)C
• Title of publication: Cleavage of sp3 C-O Bonds via Oxidative Addition of C-H Bonds
• Authors of publication: Jongwook Choi; Yuriy Choliy; Xiawei Zhang; Thomas J. Emge; Karsten Krogh-Jespersen; Alan S. Goldman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 15627 - 15629
• a: 11.7698 ± 0.0008 Å
• b: 19.4207 ± 0.0014 Å
• c: 14.9529 ± 0.0011 Å
• α: 90°
• β: 110.538 ± 0.001°
• γ: 90°
• Cell volume: 3200.7 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0289
• Residual factor for significantly intense reflections: 0.0248
• Weighted residual factors for significantly intense reflections: 0.0537
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No